1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H17Cl2F3N4O3 — CID 90730308

IUPAC1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)ONC(=O)c1cccc(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C21H17Cl2F3N4O3/c1-11(2)33-29-19(31)12-6-5-8-14(23)18(12)27-20(32)16-10-17(21(24,25)26)28-30(16)15-9-4-3-7-13(15)22/h3-11H,1-2H3,(H,27,32)(H,29,31)
InChIKeyXKVHYRTUUYDJSO-UHFFFAOYSA-N
MW501.29 g/mol
LogP5.52
Rot. Bonds6

About 1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 90730308) has the molecular formula C21H17Cl2F3N4O3 and a molecular weight of 501.29 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID90730308
Molecular FormulaC21H17Cl2F3N4O3
Molecular Weight501.29 g/mol
Exact Mass500.06
IUPAC Name1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)ONC(=O)c1cccc(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C21H17Cl2F3N4O3/c1-11(2)33-29-19(31)12-6-5-8-14(23)18(12)27-20(32)16-10-17(21(24,25)26)28-30(16)15-9-4-3-7-13(15)22/h3-11H,1-2H3,(H,27,32)(H,29,31)
InChIKeyXKVHYRTUUYDJSO-UHFFFAOYSA-N
XLogP5.52
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.29
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 66854239
N-(4-bromophenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59240027
1-(2-chlorophenyl)-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458231
benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
CID 59240254
methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate
CID 59286826
1-(2-chlorophenyl)-N-(1-naphthalen-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 76546077
ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 59240163
1-(2-chlorophenyl)-N-(2-phenoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458628
2-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 154494235
1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 57458230
1-(2-chlorophenyl)-N-(5-methyl-1-propan-2-yl-3,4-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 67184829
N-[2-chloro-6-(cyclobutylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59393576

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 90730308) is 1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)ONC(=O)c1cccc(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XKVHYRTUUYDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O3/c1-11(2)33-29-19(31)12-6-5-8-14(23)18(12)27-20(32)16-10-17(21(24,25)26)28-30(16)15-9-4-3-7-13(15)22/h3-11H,1-2H3,(H,27,32)(H,29,31).
What are the key properties of 1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 501.29 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 90730308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).